Mitraphylline

PubChem CID: 94160

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Compound Synonyms	Mitraphylline, 509-80-8, Mitraphilline, Mitraphyllin, Rubradinine, Ajmalicine oxindole B, Rubradinin, UNII-1H9SRL2456, 1H9SRL2456, EINECS 208-106-0, Methyl 19alpha-methyl-2-oxoformosanan-16-carboxylate, CHEBI:6957, DTXSID50198926, methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, Methyl (19alpha)-19-methyl-2-oxoformosanan-16-carboxylate, SPIRO(3H-INDOLE-3,6'(4'AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4'-CARBOXYLIC ACID, 1,2,5',5'A,7',8',10',10'A-OCTAHYDRO-1'-METHYL-2-OXO-, METHYL ESTER, (1'S,3R,4'AS,5'AS,10'AR)-, MLS000728610, Ajmalcinine oxindole B, Mitraphylline (Standard), CHEMBL2135897, HY-N6946R, DTXCID10121417, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19.alpha.)-, HMS2267P09, HY-N6946, Mitraphyllin - exact weight protocol, CCG-36401, NSC717700, AKOS040760558, FM65481, NSC-717700, DA-55509, MS-25901, SMR000470795, CS-0081397, NS00032179, C09227, E87144, AL-651/20569001, MITRAPHYLLINE (CONSTITUENT OF CAT'S CLAW), Q10859059, MITRAPHYLLINE (CONSTITUENT OF CAT'S CLAW) [DSC], Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19alpha)-, (1'S,3R,4a'S,5a'S,10a'R)-methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, 208-106-0
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	67.9
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12
Np Classifier Class	Corynanthe type, Simple indole alkaloids
Deep Smiles	COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6))))))))))))))))C
Heavy Atom Count	27.0
Classyfire Class	Indolizidines
Scaffold Graph Node Level	OC1NC2CCCCC2C12CCN1CC3COCCC3CC12
Isotope Atom Count	0.0
Molecular Complexity	692.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	1.6
Gsk 4 400 Rule	True
Molecular Formula	C21H24N2O4
Scaffold Graph Node Bond Level	O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12
Prediction Swissadme	1.0
Inchi Key	JMIAZDVHNCCPDM-DAFCLMLCSA-N
Silicos It Class	Soluble
Fcsp3	0.5238095238095238
Logs	-3.703
Rotatable Bond Count	2.0
Logd	2.514
Synonyms	mitraphylline
Esol Class	Soluble
Functional Groups	CN(C)C, COC(=O)C(C)=COC, cNC(C)=O
Compound Name	Mitraphylline
Prediction Hob Swissadme	1.0
Exact Mass	368.174
Formal Charge	0.0
Monoisotopic Mass	368.174
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	368.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.385229044444445
Inchi	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
Smiles	C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tryptophan alkaloids

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45. Outgoing r'ship FOUND_IN to/from Fleroya Stipulosa (Plant) Rel Props:Reference:ISBN:9770972795006
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60. Outgoing r'ship FOUND_IN to/from Merremia Umbellata (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Mitragyna Diversifolia (Plant) Rel Props:Reference:ISBN:9770972795006
62. Outgoing r'ship FOUND_IN to/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9780387706375
63. Outgoing r'ship FOUND_IN to/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
64. Outgoing r'ship FOUND_IN to/from Morinda Umbellata (Plant) Rel Props:Reference:
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67. Outgoing r'ship FOUND_IN to/from Phonus Arborescens (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
69. Outgoing r'ship FOUND_IN to/from Psorothamnus Arborescens (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Rapanea Umbellata (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
72. Outgoing r'ship FOUND_IN to/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
73. Outgoing r'ship FOUND_IN to/from Sambucus Williamsii (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Skimmia Arborescens (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
77. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Vigna Umbellata (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Zehneria Umbellata (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Zingiber Purpureum (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 80

Plant Connections 80